N-[(3S,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 620549
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: N1(c2nc(nc(n3nccc3)c2)C)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C17H24N6O/c1-11(2)14-9-22(10-15(14)21-13(4)24)16-8-17(20-12(3)19-16)23-7-5-6-18-23/h5-8,11,14-15H,9-10H2,1-4H3,(H,21,24)/t14-,15+/m0/s1
• InChIKey: ZPAAFGNYFWYZLV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[2-methyl-6-(1H-pyrazol-1-yl)pyrimidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[2-methyl-6-(pyrazol-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[2-methyl-6-(1H-pyrazol-1-yl)-4-pyrimidinyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0723623
• LogD (pH = 7.4): 2.178286
• Log P: 2.2524703
• Molar Refractivity: 94.2902 cm^3
• Polarizability: 34.913334 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -3.58
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4